| SpectraBase Compound ID | LSmwO6xsfa3 |
|---|---|
| InChI | InChI=1S/C25H27F2N3O4/c1-34-17-7-2-6-16(14-17)15-28-23(31)20-10-4-12-29(20)24(32)21-11-5-13-30(21)25(33)22-18(26)8-3-9-19(22)27/h2-3,6-9,14,20-21H,4-5,10-13,15H2,1H3,(H,28,31)/t20-,21-/m0/s1 |
| InChIKey | PANLJVSHUSBAKG-SFTDATJTSA-N |
| Mol Weight | 471.5 g/mol |
| Molecular Formula | C25H27F2N3O4 |
| Exact Mass | 471.196963 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3J1Xwb4D5Se |
|---|---|
| Name | (S)-1-((2,6-Difluorobenzoyl)-L-prolyl)-N-(3-methoxybenzyl)pyrrolidine-2-carboxamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 471.196962683 u |
| Formula | C25H27F2N3O4 |
| InChI | InChI=1S/C25H27F2N3O4/c1-34-17-7-2-6-16(14-17)15-28-23(31)20-10-4-12-29(20)24(32)21-11-5-13-30(21)25(33)22-18(26)8-3-9-19(22)27/h2-3,6-9,14,20-21H,4-5,10-13,15H2,1H3,(H,28,31)/t20-,21-/m0/s1 |
| InChIKey | PANLJVSHUSBAKG-SFTDATJTSA-N |
| Molecular Weight | 471.505 g/mol |
| SMILES | [C@]1(N(CCC1)C([C@]1(N(CCC1)C(C1=C(C=CC=C1F)F)=O)[H])=O)(C(=O)NCC1=CC(=CC=C1)OC)[H] |